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  1. Calculating transmembrane voltage on the electric pulse-affected cancerous cell membrane: using molecular dynamics and finite element simulations
Calculating transmembrane voltage on the electric pulse-affected cancerous cell membrane: using molecular dynamics and finite element simulations
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Calculating transmembrane voltage on the electric pulse-affected cancerous cell membrane: using molecular dynamics and finite element simulations

Mirshahi, S

Calculating transmembrane voltage on the electric pulse-affected cancerous cell membrane: using molecular dynamics and finite element simulations

Mirshahi, S ; Sharif University of Technology | 2024

32 Viewed
  1. Type of Document: Article
  2. DOI: 10.1007/s00894-024-06012-0
  3. Publisher: 2024
  4. Abstract:
  5. Context: Electroporation is a technique that creates electrically generated pores in the cell membrane by modifying transmembrane potential. In this work, the finite element method (FEM) was used to examine the induced transmembrane voltage (ITV) of a spherical-shaped MCF-7 cell, allowing researchers to determine the stationary ITV. A greater ITV than the critical value causes permeabilization of the membrane. Furthermore, the present study shows how a specific surface conductivity can act as a stand-in for the thin layer that constitutes a cell membrane as the barrier between extracellular and intracellular environments. Additionally, the distribution of ITV on the cell membrane and its maximum value were experimentally evaluated for a range of applied electric fields. Consequently, the entire cell surface area was electroporated 66% and 68% for molecular dynamics (MD) simulations and FEM, respectively, when the external electric field of 1500 V/cm was applied to the cell suspension using the previously indicated numerical methods. Furthermore, the lipid bilayers’ molecular structure was changed, which led to the development of hydrophilic holes with a radius of 1.33 nm. Applying MD and FEM yielded threshold values for transmembrane voltage of 700 and 739 mV, respectively. Method: Using MD simulations of palmitoyloleoyl-phosphatidylcholine (POPC), pores in cell membranes exposed to external electric fields were numerically investigated. The dependence on the electric field was estimated and developed, and the amount of the electroporated cell surface area matches the applied external electric field. To investigate more, a mathematical model based on an adaptive neuro-fuzzy inference system (ANFIS) is employed to predict the percent cell viability of cancerous cells after applying four pulses during electroporation. For MD simulations, ArgusLab, VMD, and GROMACS software packages were used. Moreover, for FEM analysis, COMSOL software package was used. Also, it is worth mentioning that for mathematical model, MATLAB software is used. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2024
  6. Keywords:
  7. Adaptive neuro-fuzzy inference system ; Cancerous cell ; Cell membrane ; Drug delivery ; Finite element method ; Molecular dynamic simulation ; Transmembrane potential ; Humans ; Lipid Bilayers ; MCF-7 Cells ; Membrane Potentials ; Molecular Dynamics Simulation ; Phosphatidylcholines ; Phosphatidylcholine ; Cancer cell ; Cell surface ; Cell suspension ; Cell viability percentage ; Controlled study ; Drug delivery system ; Electric field ; Electric potential ; Electric pulse ; Finite element analysis ; Fuzzy system ; Human ; Human cell ; Mathematical model ; MCF-7 cell line ; Membrane potential ; Molecular dynamics ; Software ; Surface area ; Cell membrane permeability ; Chemistry ; Electricity ; Electroporation ; Lipid bilayer ; Metabolism
  8. Source: Journal of Molecular Modeling ; Volume 30, Issue 7 , 2024 ; 16102940 (ISSN)
  9. URL: https://link.springer.com/article/10.1007/s00894-024-06012-0